N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide

C21H22FN5O2S — CID 136597805

IUPACN-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCC1CC(N)CN(c2ccncc2NC(=O)c2csc(-c3ccc(O)cc3F)n2)C1
InChIInChI=1S/C21H22FN5O2S/c1-12-6-13(23)10-27(9-12)19-4-5-24-8-17(19)25-20(29)18-11-30-21(26-18)15-3-2-14(28)7-16(15)22/h2-5,7-8,11-13,28H,6,9-10,23H2,1H3,(H,25,29)
InChIKeyONOMFCMDIJMYCY-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.48
Rot. Bonds4

About N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide

N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 136597805) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID136597805
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC NameN-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCC1CC(N)CN(c2ccncc2NC(=O)c2csc(-c3ccc(O)cc3F)n2)C1
InChIInChI=1S/C21H22FN5O2S/c1-12-6-13(23)10-27(9-12)19-4-5-24-8-17(19)25-20(29)18-11-30-21(26-18)15-3-2-14(28)7-16(15)22/h2-5,7-8,11-13,28H,6,9-10,23H2,1H3,(H,25,29)
InChIKeyONOMFCMDIJMYCY-UHFFFAOYSA-N
XLogP3.48
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide (CID 136597805) is N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide is CC1CC(N)CN(c2ccncc2NC(=O)c2csc(-c3ccc(O)cc3F)n2)C1.
What is the InChIKey of N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ONOMFCMDIJMYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-12-6-13(23)10-27(9-12)19-4-5-24-8-17(19)25-20(29)18-11-30-21(26-18)15-3-2-14(28)7-16(15)22/h2-5,7-8,11-13,28H,6,9-10,23H2,1H3,(H,25,29).
What are the key properties of N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 136597805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).